(2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexanoic acid

C17H32N4O6 — CID 166829349

IUPAC(2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexanoic acid
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCNC(N)=O)C(=O)O
InChIInChI=1S/C17H32N4O6/c1-10(2)12(21-16(26)27-17(3,4)5)13(22)20-11(14(23)24)8-6-7-9-19-15(18)25/h10-12H,6-9H2,1-5H3,(H,20,22)(H,21,26)(H,23,24)(H3,18,19,25)/t11-,12-/m0/s1
InChIKeyGOLCERDFDDOPKB-RYUDHWBXSA-N
MW388.47 g/mol
LogP0.94
Rot. Bonds10

About (2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexanoic acid

(2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexanoic acid (PubChem CID 166829349) has the molecular formula C17H32N4O6 and a molecular weight of 388.47 g/mol. Its IUPAC name is (2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexanoic acid
PubChem CID166829349
Molecular FormulaC17H32N4O6
Molecular Weight388.47 g/mol
Exact Mass388.23
IUPAC Name(2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexanoic acid
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCNC(N)=O)C(=O)O
InChIInChI=1S/C17H32N4O6/c1-10(2)12(21-16(26)27-17(3,4)5)13(22)20-11(14(23)24)8-6-7-9-19-15(18)25/h10-12H,6-9H2,1-5H3,(H,20,22)(H,21,26)(H,23,24)(H3,18,19,25)/t11-,12-/m0/s1
InChIKeyGOLCERDFDDOPKB-RYUDHWBXSA-N
XLogP0.94
TPSA159.85 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 50.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 86666530
6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 58984404
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylsulfanylbutanoic acid
CID 71374557
tert-butyl (2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoate
CID 129302870
(2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]butanedioic acid
CID 71408215
(2R)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoic acid
CID 6999301
(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
CID 14657712
(2S)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
CID 126628742
(2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoic acid
CID 145301861
(2S)-5-(carbamoylamino)-2-[[2-[(5-methoxy-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]pentanoic acid
CID 174111925
(4-propylphenyl)carbamoyl 5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate
CID 90805918

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexanoic acid (CID 166829349) is (2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexanoic acid is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCNC(N)=O)C(=O)O.
What is the InChIKey of (2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexanoic acid?
The InChIKey is GOLCERDFDDOPKB-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H32N4O6/c1-10(2)12(21-16(26)27-17(3,4)5)13(22)20-11(14(23)24)8-6-7-9-19-15(18)25/h10-12H,6-9H2,1-5H3,(H,20,22)(H,21,26)(H,23,24)(H3,18,19,25)/t11-,12-/m0/s1.
What are the key properties of (2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexanoic acid?
(2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexanoic acid has a molecular weight of 388.47 g/mol, XLogP of 0.94, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexanoic acid is sourced from PubChem (CID 166829349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).