(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[methyl-(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid

C18H25N5O6 — CID 135133984

IUPAC(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[methyl-(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)[C@H](C)N(C)C(=O)Cc1ccncc1)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C18H25N5O6/c1-10(16(26)22-13(18(28)29)9-14(19)24)21-17(27)11(2)23(3)15(25)8-12-4-6-20-7-5-12/h4-7,10-11,13H,8-9H2,1-3H3,(H2,19,24)(H,21,27)(H,22,26)(H,28,29)/t10-,11-,13-/m0/s1
InChIKeyVBJJKNHWHCJBFG-GVXVVHGQSA-N
MW407.43 g/mol
LogP-1.58
Rot. Bonds10

About (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[methyl-(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid

(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[methyl-(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid (PubChem CID 135133984) has the molecular formula C18H25N5O6 and a molecular weight of 407.43 g/mol. Its IUPAC name is (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[methyl-(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[methyl-(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
PubChem CID135133984
Molecular FormulaC18H25N5O6
Molecular Weight407.43 g/mol
Exact Mass407.18
IUPAC Name(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[methyl-(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)[C@H](C)N(C)C(=O)Cc1ccncc1)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C18H25N5O6/c1-10(16(26)22-13(18(28)29)9-14(19)24)21-17(27)11(2)23(3)15(25)8-12-4-6-20-7-5-12/h4-7,10-11,13H,8-9H2,1-3H3,(H2,19,24)(H,21,27)(H,22,26)(H,28,29)/t10-,11-,13-/m0/s1
InChIKeyVBJJKNHWHCJBFG-GVXVVHGQSA-N
XLogP-1.58
TPSA171.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 5-1.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[methyl-(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-4-amino-4-oxo-2-[[(2R)-2-[[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid
CID 130454143
(2S)-4-amino-4-oxo-2-[[(2S,5S)-4-oxo-2-propyl-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]butanoic acid
CID 161284454
(2S)-4-amino-2-[[(2R)-2-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 175735498
4-amino-2-[2-[methyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoylamino]-4-oxobutanoic acid
CID 135150640
(2S)-2-[[(2S,5R)-2-methyl-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]butanediamide
CID 158338551
4-amino-2-[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]propanoylamino]-4-oxobutanoic acid
CID 22652083
4-amino-2-[[4-amino-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 22652123
2-[[4-amino-4-oxo-2-[(2-phenylacetyl)amino]butanoyl]amino]propanoic acid
CID 146381982
4-amino-2-[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]propanoylamino]-4-oxobutanoic acid
CID 22653277
4-amino-2-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]propanoylamino]-4-oxobutanoic acid
CID 18500607
(2,2,2-trifluoroacetyl) (2S)-4-amino-4-oxo-2-[[(2S)-2-[[(2S)-2-(pyridine-4-carbonylamino)propanoyl]amino]propanoyl]amino]butanoate
CID 134608606
4-amino-2-[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]propanoylamino]-4-oxobutanoic acid
CID 18749492

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[methyl-(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[methyl-(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid (CID 135133984) is (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[methyl-(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[methyl-(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[methyl-(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid is C[C@H](NC(=O)[C@H](C)N(C)C(=O)Cc1ccncc1)C(=O)N[C@@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[methyl-(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?
The InChIKey is VBJJKNHWHCJBFG-GVXVVHGQSA-N. The full InChI is InChI=1S/C18H25N5O6/c1-10(16(26)22-13(18(28)29)9-14(19)24)21-17(27)11(2)23(3)15(25)8-12-4-6-20-7-5-12/h4-7,10-11,13H,8-9H2,1-3H3,(H2,19,24)(H,21,27)(H,22,26)(H,28,29)/t10-,11-,13-/m0/s1.
What are the key properties of (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[methyl-(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?
(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[methyl-(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 407.43 g/mol, XLogP of -1.58, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[methyl-(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 135133984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).