2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid

C16H29N5O7 — CID 18488815

IUPAC2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
SMILESCC(C)CC(NC(=O)CN)C(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C16H29N5O7/c1-8(2)5-10(19-13(24)6-17)15(26)20-9(3-4-12(18)23)14(25)21-11(7-22)16(27)28/h8-11,22H,3-7,17H2,1-2H3,(H2,18,23)(H,19,24)(H,20,26)(H,21,25)(H,27,28)
InChIKeyVXIAGJDMVMQQHD-UHFFFAOYSA-N
MW403.44 g/mol
LogP-3.21
Rot. Bonds13

About 2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid

2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 18488815) has the molecular formula C16H29N5O7 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
PubChem CID18488815
Molecular FormulaC16H29N5O7
Molecular Weight403.44 g/mol
Exact Mass403.21
IUPAC Name2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
SMILESCC(C)CC(NC(=O)CN)C(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C16H29N5O7/c1-8(2)5-10(19-13(24)6-17)15(26)20-9(3-4-12(18)23)14(25)21-11(7-22)16(27)28/h8-11,22H,3-7,17H2,1-2H3,(H2,18,23)(H,19,24)(H,20,26)(H,21,25)(H,27,28)
InChIKeyVXIAGJDMVMQQHD-UHFFFAOYSA-N
XLogP-3.21
TPSA213.94 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
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 2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid with MolForge

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Related Compounds

(4S)-4-[(2-aminoacetyl)amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 46832258
2-[[2-[[2-[[2-[[5-amino-2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 21226188
2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid
CID 18488804
2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
CID 18487216
5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18486541
5-amino-2-[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]propanoylamino]-5-oxopentanoic acid
CID 22619185
(4S)-4-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 10147824
2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18487343
2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18479376
2-[[5-amino-2-[2-[(2-aminoacetyl)amino]propanoylamino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 23054998
2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 22705043
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 18490747

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid (CID 18488815) is 2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid is CC(C)CC(NC(=O)CN)C(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)O.
What is the InChIKey of 2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is VXIAGJDMVMQQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O7/c1-8(2)5-10(19-13(24)6-17)15(26)20-9(3-4-12(18)23)14(25)21-11(7-22)16(27)28/h8-11,22H,3-7,17H2,1-2H3,(H2,18,23)(H,19,24)(H,20,26)(H,21,25)(H,27,28).
What are the key properties of 2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid?
2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 403.44 g/mol, XLogP of -3.21, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18488815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).