(2S)-2-[[(2S)-2-benzamido-5-(diaminomethylideneamino)(113C)pentanoyl]amino]propanoic acid

C16H23N5O4 — CID 67030984

IUPAC(2S)-2-[[(2S)-2-benzamido-5-(diaminomethylideneamino)(113C)pentanoyl]amino]propanoic acid
SMILESC[C@H](N[13C](=O)[C@H](CCCN=C(N)N)NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C16H23N5O4/c1-10(15(24)25)20-14(23)12(8-5-9-19-16(17)18)21-13(22)11-6-3-2-4-7-11/h2-4,6-7,10,12H,5,8-9H2,1H3,(H,20,23)(H,21,22)(H,24,25)(H4,17,18,19)/t10-,12-/m0/s1/i14+1
InChIKeyVGXSPYVQJYWUKM-YDMVHPBRSA-N
MW350.38 g/mol
LogP-0.57
Rot. Bonds9

About (2S)-2-[[(2S)-2-benzamido-5-(diaminomethylideneamino)(113C)pentanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-benzamido-5-(diaminomethylideneamino)(113C)pentanoyl]amino]propanoic acid (PubChem CID 67030984) has the molecular formula C16H23N5O4 and a molecular weight of 350.38 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-benzamido-5-(diaminomethylideneamino)(113C)pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-benzamido-5-(diaminomethylideneamino)(113C)pentanoyl]amino]propanoic acid
PubChem CID67030984
Molecular FormulaC16H23N5O4
Molecular Weight350.38 g/mol
Exact Mass350.18
IUPAC Name(2S)-2-[[(2S)-2-benzamido-5-(diaminomethylideneamino)(113C)pentanoyl]amino]propanoic acid
SMILESC[C@H](N[13C](=O)[C@H](CCCN=C(N)N)NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C16H23N5O4/c1-10(15(24)25)20-14(23)12(8-5-9-19-16(17)18)21-13(22)11-6-3-2-4-7-11/h2-4,6-7,10,12H,5,8-9H2,1H3,(H,20,23)(H,21,22)(H,24,25)(H4,17,18,19)/t10-,12-/m0/s1/i14+1
InChIKeyVGXSPYVQJYWUKM-YDMVHPBRSA-N
XLogP-0.57
TPSA159.90 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 5-0.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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

methyl (2R)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride
CID 133109165
N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide;hydrate;hydrochloride
CID 2724353
ethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate chloride
CID 45108589
N-[(2S)-1-(cyclooctylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide
CID 10643949
2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
CID 18485162
(2S)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 6427031
2-[[5-(diaminomethylideneamino)-2-[[2-(2-diazenylphenyl)acetyl]amino]pentanoyl]amino]propanoic acid
CID 169493567
naphthalen-1-yl 2-[2-[(2-benzamido-4-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoate
CID 13055268
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
CID 18238550
N-[(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoyl]naphthalene-1-carboxamide
CID 67153684
N-[(2R)-1-[[(2S)-1-[[(2S)-1-anilino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 94864591
2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
CID 18232615

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-benzamido-5-(diaminomethylideneamino)(113C)pentanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-benzamido-5-(diaminomethylideneamino)(113C)pentanoyl]amino]propanoic acid (CID 67030984) is (2S)-2-[[(2S)-2-benzamido-5-(diaminomethylideneamino)(113C)pentanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-benzamido-5-(diaminomethylideneamino)(113C)pentanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-benzamido-5-(diaminomethylideneamino)(113C)pentanoyl]amino]propanoic acid is C[C@H](N[13C](=O)[C@H](CCCN=C(N)N)NC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-benzamido-5-(diaminomethylideneamino)(113C)pentanoyl]amino]propanoic acid?
The InChIKey is VGXSPYVQJYWUKM-YDMVHPBRSA-N. The full InChI is InChI=1S/C16H23N5O4/c1-10(15(24)25)20-14(23)12(8-5-9-19-16(17)18)21-13(22)11-6-3-2-4-7-11/h2-4,6-7,10,12H,5,8-9H2,1H3,(H,20,23)(H,21,22)(H,24,25)(H4,17,18,19)/t10-,12-/m0/s1/i14+1.
What are the key properties of (2S)-2-[[(2S)-2-benzamido-5-(diaminomethylideneamino)(113C)pentanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-benzamido-5-(diaminomethylideneamino)(113C)pentanoyl]amino]propanoic acid has a molecular weight of 350.38 g/mol, XLogP of -0.57, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-benzamido-5-(diaminomethylideneamino)(113C)pentanoyl]amino]propanoic acid is sourced from PubChem (CID 67030984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).