4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid

C16H29N5O7 — CID 18491217

IUPAC4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
SMILESCCC(C)C(NC(=O)C(NC(=O)CN)C(C)O)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C16H29N5O7/c1-4-7(2)12(14(25)19-9(16(27)28)5-10(18)23)21-15(26)13(8(3)22)20-11(24)6-17/h7-9,12-13,22H,4-6,17H2,1-3H3,(H2,18,23)(H,19,25)(H,20,24)(H,21,26)(H,27,28)
InChIKeyVVNUVFWUFDWQTE-UHFFFAOYSA-N
MW403.44 g/mol
LogP-3.21
Rot. Bonds12

About 4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid (PubChem CID 18491217) has the molecular formula C16H29N5O7 and a molecular weight of 403.44 g/mol. Its IUPAC name is 4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
PubChem CID18491217
Molecular FormulaC16H29N5O7
Molecular Weight403.44 g/mol
Exact Mass403.21
IUPAC Name4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
SMILESCCC(C)C(NC(=O)C(NC(=O)CN)C(C)O)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C16H29N5O7/c1-4-7(2)12(14(25)19-9(16(27)28)5-10(18)23)21-15(26)13(8(3)22)20-11(24)6-17/h7-9,12-13,22H,4-6,17H2,1-3H3,(H2,18,23)(H,19,25)(H,20,24)(H,21,26)(H,27,28)
InChIKeyVVNUVFWUFDWQTE-UHFFFAOYSA-N
XLogP-3.21
TPSA213.94 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.44
LogP ≤ 5-3.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 18491085
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18491230
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
CID 18488468
4-amino-2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
CID 18487306
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 18491220
4-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
CID 18743682
2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18485720
4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
CID 18489641
(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 175889066
4-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-5-[(3-amino-1-carboxy-3-oxopropyl)amino]-5-oxopentanoic acid
CID 18491138
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
CID 18488601
2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
CID 18491264

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid (CID 18491217) is 4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid is CCC(C)C(NC(=O)C(NC(=O)CN)C(C)O)C(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid?
The InChIKey is VVNUVFWUFDWQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O7/c1-4-7(2)12(14(25)19-9(16(27)28)5-10(18)23)21-15(26)13(8(3)22)20-11(24)6-17/h7-9,12-13,22H,4-6,17H2,1-3H3,(H2,18,23)(H,19,25)(H,20,24)(H,21,26)(H,27,28).
What are the key properties of 4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid?
4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 403.44 g/mol, XLogP of -3.21, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18491217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).