2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid

C17H30N4O7 — CID 18501961

IUPAC2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid
SMILESCCC(C)C(N)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C17H30N4O7/c1-5-9(4)13(18)16(26)20-10(6-12(23)24)15(25)19-7-11(22)21-14(8(2)3)17(27)28/h8-10,13-14H,5-7,18H2,1-4H3,(H,19,25)(H,20,26)(H,21,22)(H,23,24)(H,27,28)
InChIKeySYEMOJKHGYSARN-UHFFFAOYSA-N
MW402.45 g/mol
LogP-1.34
Rot. Bonds12

About 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid (PubChem CID 18501961) has the molecular formula C17H30N4O7 and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid
PubChem CID18501961
Molecular FormulaC17H30N4O7
Molecular Weight402.45 g/mol
Exact Mass402.21
IUPAC Name2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid
SMILESCCC(C)C(N)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C17H30N4O7/c1-5-9(4)13(18)16(26)20-10(6-12(23)24)15(25)19-7-11(22)21-14(8(2)3)17(27)28/h8-10,13-14H,5-7,18H2,1-4H3,(H,19,25)(H,20,26)(H,21,22)(H,23,24)(H,27,28)
InChIKeySYEMOJKHGYSARN-UHFFFAOYSA-N
XLogP-1.34
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.45
LogP ≤ 5-1.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

3-[(2-amino-3-methylpentanoyl)amino]-4-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid
CID 18501942
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 18294365
2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 18233933
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 18293561
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18294270
3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18501869
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 18294764
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 18294528
3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18295071
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 18263799
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
CID 18294601
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18501865

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid (CID 18501961) is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid is CCC(C)C(N)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid?
The InChIKey is SYEMOJKHGYSARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O7/c1-5-9(4)13(18)16(26)20-10(6-12(23)24)15(25)19-7-11(22)21-14(8(2)3)17(27)28/h8-10,13-14H,5-7,18H2,1-4H3,(H,19,25)(H,20,26)(H,21,22)(H,23,24)(H,27,28).
What are the key properties of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid?
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid has a molecular weight of 402.45 g/mol, XLogP of -1.34, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18501961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).