(2S)-5-(diaminomethylideneamino)-2-[(2-nitroso-1-phenylpropan-2-yl)amino]pentanoic acid

C15H23N5O3 — CID 175959823

IUPAC(2S)-5-(diaminomethylideneamino)-2-[(2-nitroso-1-phenylpropan-2-yl)amino]pentanoic acid
SMILESCC(Cc1ccccc1)(N=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C15H23N5O3/c1-15(20-23,10-11-6-3-2-4-7-11)19-12(13(21)22)8-5-9-18-14(16)17/h2-4,6-7,12,19H,5,8-10H2,1H3,(H,21,22)(H4,16,17,18)/t12-,15?/m0/s1
InChIKeyVUNSGXOIJGLDJW-SFVWDYPZSA-N
MW321.38 g/mol
LogP0.81
Rot. Bonds10

About (2S)-5-(diaminomethylideneamino)-2-[(2-nitroso-1-phenylpropan-2-yl)amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[(2-nitroso-1-phenylpropan-2-yl)amino]pentanoic acid (PubChem CID 175959823) has the molecular formula C15H23N5O3 and a molecular weight of 321.38 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[(2-nitroso-1-phenylpropan-2-yl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[(2-nitroso-1-phenylpropan-2-yl)amino]pentanoic acid
PubChem CID175959823
Molecular FormulaC15H23N5O3
Molecular Weight321.38 g/mol
Exact Mass321.18
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[(2-nitroso-1-phenylpropan-2-yl)amino]pentanoic acid
SMILESCC(Cc1ccccc1)(N=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C15H23N5O3/c1-15(20-23,10-11-6-3-2-4-7-11)19-12(13(21)22)8-5-9-18-14(16)17/h2-4,6-7,12,19H,5,8-10H2,1H3,(H,21,22)(H4,16,17,18)/t12-,15?/m0/s1
InChIKeyVUNSGXOIJGLDJW-SFVWDYPZSA-N
XLogP0.81
TPSA143.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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)-5-(diaminomethylideneamino)-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoic acid
CID 10359590
5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoic acid
CID 142026144
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 14513775
2-[[2-(diacetylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 70564251
(2S)-5-(diaminomethylideneamino)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]pentanoic acid
CID 18658347
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(ethylamino)-3-phenylpropanoyl]amino]pentanoic acid
CID 11725379
(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid
CID 161367274
(2S)-5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoic acid
CID 59709383
5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;hydrochloride
CID 23193375
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174828726
(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10205893
2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 4556905

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[(2-nitroso-1-phenylpropan-2-yl)amino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[(2-nitroso-1-phenylpropan-2-yl)amino]pentanoic acid (CID 175959823) is (2S)-5-(diaminomethylideneamino)-2-[(2-nitroso-1-phenylpropan-2-yl)amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[(2-nitroso-1-phenylpropan-2-yl)amino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[(2-nitroso-1-phenylpropan-2-yl)amino]pentanoic acid is CC(Cc1ccccc1)(N=O)N[C@@H](CCCN=C(N)N)C(=O)O.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[(2-nitroso-1-phenylpropan-2-yl)amino]pentanoic acid?
The InChIKey is VUNSGXOIJGLDJW-SFVWDYPZSA-N. The full InChI is InChI=1S/C15H23N5O3/c1-15(20-23,10-11-6-3-2-4-7-11)19-12(13(21)22)8-5-9-18-14(16)17/h2-4,6-7,12,19H,5,8-10H2,1H3,(H,21,22)(H4,16,17,18)/t12-,15?/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[(2-nitroso-1-phenylpropan-2-yl)amino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[(2-nitroso-1-phenylpropan-2-yl)amino]pentanoic acid has a molecular weight of 321.38 g/mol, XLogP of 0.81, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[(2-nitroso-1-phenylpropan-2-yl)amino]pentanoic acid is sourced from PubChem (CID 175959823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).