2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid

C13H23N5O7 — CID 71383252

IUPAC2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
SMILESC[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O
InChIInChI=1S/C13H23N5O7/c1-5(17-12(24)7(14)3-8(15)20)11(23)18-10(6(2)19)13(25)16-4-9(21)22/h5-7,10,19H,3-4,14H2,1-2H3,(H2,15,20)(H,16,25)(H,17,24)(H,18,23)(H,21,22)/t5-,6+,7-,10-/m0/s1
InChIKeyPLWONAJOMGCHJU-XIVUIJJLSA-N
MW361.36 g/mol
LogP-4.24
Rot. Bonds10

About 2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid

2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid (PubChem CID 71383252) has the molecular formula C13H23N5O7 and a molecular weight of 361.36 g/mol. Its IUPAC name is 2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
PubChem CID71383252
Molecular FormulaC13H23N5O7
Molecular Weight361.36 g/mol
Exact Mass361.16
IUPAC Name2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
SMILESC[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O
InChIInChI=1S/C13H23N5O7/c1-5(17-12(24)7(14)3-8(15)20)11(23)18-10(6(2)19)13(25)16-4-9(21)22/h5-7,10,19H,3-4,14H2,1-2H3,(H2,15,20)(H,16,25)(H,17,24)(H,18,23)(H,21,22)/t5-,6+,7-,10-/m0/s1
InChIKeyPLWONAJOMGCHJU-XIVUIJJLSA-N
XLogP-4.24
TPSA213.94 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.36
LogP ≤ 5-4.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 22658785
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetic acid
CID 22658606
2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 175718885
2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 22658506
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
CID 22652412
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 22652399
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]acetyl]amino]acetic acid
CID 22652225
3-amino-4-[[1-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18246514
2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]acetic acid
CID 18219152
2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]acetic acid
CID 18743507
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 18301059
2-[[5-amino-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]acetic acid
CID 22652207

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid (CID 71383252) is 2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid is C[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O.
What is the InChIKey of 2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid?
The InChIKey is PLWONAJOMGCHJU-XIVUIJJLSA-N. The full InChI is InChI=1S/C13H23N5O7/c1-5(17-12(24)7(14)3-8(15)20)11(23)18-10(6(2)19)13(25)16-4-9(21)22/h5-7,10,19H,3-4,14H2,1-2H3,(H2,15,20)(H,16,25)(H,17,24)(H,18,23)(H,21,22)/t5-,6+,7-,10-/m0/s1.
What are the key properties of 2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid?
2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid has a molecular weight of 361.36 g/mol, XLogP of -4.24, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid is sourced from PubChem (CID 71383252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).