2-[[(2S)-2-[4-aminobutanoyl(tetradecyl)amino]-3-methylbutanoyl]amino]butanoic acid

C27H53N3O4 — CID 137333652

IUPAC2-[[(2S)-2-[4-aminobutanoyl(tetradecyl)amino]-3-methylbutanoyl]amino]butanoic acid
SMILESCCCCCCCCCCCCCCN(C(=O)CCCN)[C@H](C(=O)NC(CC)C(=O)O)C(C)C
InChIInChI=1S/C27H53N3O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-21-30(24(31)19-18-20-28)25(22(3)4)26(32)29-23(6-2)27(33)34/h22-23,25H,5-21,28H2,1-4H3,(H,29,32)(H,33,34)/t23?,25-/m0/s1
InChIKeyVIPKKQSIAKSKFS-YNMFNDETSA-N
MW483.74 g/mol
LogP5.26
Rot. Bonds22

About 2-[[(2S)-2-[4-aminobutanoyl(tetradecyl)amino]-3-methylbutanoyl]amino]butanoic acid

2-[[(2S)-2-[4-aminobutanoyl(tetradecyl)amino]-3-methylbutanoyl]amino]butanoic acid (PubChem CID 137333652) has the molecular formula C27H53N3O4 and a molecular weight of 483.74 g/mol. Its IUPAC name is 2-[[(2S)-2-[4-aminobutanoyl(tetradecyl)amino]-3-methylbutanoyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[4-aminobutanoyl(tetradecyl)amino]-3-methylbutanoyl]amino]butanoic acid
PubChem CID137333652
Molecular FormulaC27H53N3O4
Molecular Weight483.74 g/mol
Exact Mass483.40
IUPAC Name2-[[(2S)-2-[4-aminobutanoyl(tetradecyl)amino]-3-methylbutanoyl]amino]butanoic acid
SMILESCCCCCCCCCCCCCCN(C(=O)CCCN)[C@H](C(=O)NC(CC)C(=O)O)C(C)C
InChIInChI=1S/C27H53N3O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-21-30(24(31)19-18-20-28)25(22(3)4)26(32)29-23(6-2)27(33)34/h22-23,25H,5-21,28H2,1-4H3,(H,29,32)(H,33,34)/t23?,25-/m0/s1
InChIKeyVIPKKQSIAKSKFS-YNMFNDETSA-N
XLogP5.26
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.74
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[4-aminobutanoyl(tetradecyl)amino]-3-methylbutanoyl]amino]butanoic acid?
The IUPAC name of 2-[[(2S)-2-[4-aminobutanoyl(tetradecyl)amino]-3-methylbutanoyl]amino]butanoic acid (CID 137333652) is 2-[[(2S)-2-[4-aminobutanoyl(tetradecyl)amino]-3-methylbutanoyl]amino]butanoic acid.
What is the SMILES notation for 2-[[(2S)-2-[4-aminobutanoyl(tetradecyl)amino]-3-methylbutanoyl]amino]butanoic acid?
The canonical SMILES for 2-[[(2S)-2-[4-aminobutanoyl(tetradecyl)amino]-3-methylbutanoyl]amino]butanoic acid is CCCCCCCCCCCCCCN(C(=O)CCCN)[C@H](C(=O)NC(CC)C(=O)O)C(C)C.
What is the InChIKey of 2-[[(2S)-2-[4-aminobutanoyl(tetradecyl)amino]-3-methylbutanoyl]amino]butanoic acid?
The InChIKey is VIPKKQSIAKSKFS-YNMFNDETSA-N. The full InChI is InChI=1S/C27H53N3O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-21-30(24(31)19-18-20-28)25(22(3)4)26(32)29-23(6-2)27(33)34/h22-23,25H,5-21,28H2,1-4H3,(H,29,32)(H,33,34)/t23?,25-/m0/s1.
What are the key properties of 2-[[(2S)-2-[4-aminobutanoyl(tetradecyl)amino]-3-methylbutanoyl]amino]butanoic acid?
2-[[(2S)-2-[4-aminobutanoyl(tetradecyl)amino]-3-methylbutanoyl]amino]butanoic acid has a molecular weight of 483.74 g/mol, XLogP of 5.26, 22 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[4-aminobutanoyl(tetradecyl)amino]-3-methylbutanoyl]amino]butanoic acid is sourced from PubChem (CID 137333652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).