(2S)-5-[[(cyclopropylamino)-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C21H32N4O6S — CID 100967423

IUPAC(2S)-5-[[(cyclopropylamino)-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCc1ccc(S(=O)(=O)N/C(=N/CCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)NC2CC2)cc1
InChIInChI=1S/C21H32N4O6S/c1-14-7-11-16(12-8-14)32(29,30)25-19(23-15-9-10-15)22-13-5-6-17(18(26)27)24-20(28)31-21(2,3)4/h7-8,11-12,15,17H,5-6,9-10,13H2,1-4H3,(H,24,28)(H,26,27)(H2,22,23,25)/t17-/m0/s1
InChIKeyRMCSGRYWXOPUON-KRWDZBQOSA-N
MW468.58 g/mol
LogP2.14
Rot. Bonds9

About (2S)-5-[[(cyclopropylamino)-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

(2S)-5-[[(cyclopropylamino)-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 100967423) has the molecular formula C21H32N4O6S and a molecular weight of 468.58 g/mol. Its IUPAC name is (2S)-5-[[(cyclopropylamino)-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-[[(cyclopropylamino)-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
PubChem CID100967423
Molecular FormulaC21H32N4O6S
Molecular Weight468.58 g/mol
Exact Mass468.20
IUPAC Name(2S)-5-[[(cyclopropylamino)-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCc1ccc(S(=O)(=O)N/C(=N/CCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)NC2CC2)cc1
InChIInChI=1S/C21H32N4O6S/c1-14-7-11-16(12-8-14)32(29,30)25-19(23-15-9-10-15)22-13-5-6-17(18(26)27)24-20(28)31-21(2,3)4/h7-8,11-12,15,17H,5-6,9-10,13H2,1-4H3,(H,24,28)(H,26,27)(H2,22,23,25)/t17-/m0/s1
InChIKeyRMCSGRYWXOPUON-KRWDZBQOSA-N
XLogP2.14
TPSA146.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylpentanoic acid
CID 131716234
tert-butyl N-[N-(4-methylphenyl)sulfonyl-N'-propylcarbamimidoyl]carbamate
CID 101154955
5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 2802357
(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;cyclohexanamine
CID 75409804
5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;cyclohexanamine
CID 72728221
(2S)-5-(1-carboxyethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10709470
(2S)-4-[3-(4-methylphenyl)sulfonyloxypropylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 87113641
(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 3013735
2-[[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 175765671
tert-butyl N-[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 131713786
(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate;hydrochloride
CID 2729004
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid
CID 131726088

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[(cyclopropylamino)-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The IUPAC name of (2S)-5-[[(cyclopropylamino)-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 100967423) is (2S)-5-[[(cyclopropylamino)-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.
What is the SMILES notation for (2S)-5-[[(cyclopropylamino)-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The canonical SMILES for (2S)-5-[[(cyclopropylamino)-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is Cc1ccc(S(=O)(=O)N/C(=N/CCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)NC2CC2)cc1.
What is the InChIKey of (2S)-5-[[(cyclopropylamino)-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The InChIKey is RMCSGRYWXOPUON-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H32N4O6S/c1-14-7-11-16(12-8-14)32(29,30)25-19(23-15-9-10-15)22-13-5-6-17(18(26)27)24-20(28)31-21(2,3)4/h7-8,11-12,15,17H,5-6,9-10,13H2,1-4H3,(H,24,28)(H,26,27)(H2,22,23,25)/t17-/m0/s1.
What are the key properties of (2S)-5-[[(cyclopropylamino)-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
(2S)-5-[[(cyclopropylamino)-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 468.58 g/mol, XLogP of 2.14, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[(cyclopropylamino)-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 100967423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).