(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid

C19H27N3O6 — CID 71464636

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
SMILESCC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C19H27N3O6/c1-11(2)8-13(20)17(25)21-14(9-12-6-4-3-5-7-12)18(26)22-15(19(27)28)10-16(23)24/h3-7,11,13-15H,8-10,20H2,1-2H3,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/t13-,14-,15-/m0/s1
InChIKeyZAVCJRJOQKIOJW-KKUMJFAQSA-N
MW393.44 g/mol
LogP0.13
Rot. Bonds11

About (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid

(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid (PubChem CID 71464636) has the molecular formula C19H27N3O6 and a molecular weight of 393.44 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
PubChem CID71464636
Molecular FormulaC19H27N3O6
Molecular Weight393.44 g/mol
Exact Mass393.19
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
SMILESCC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C19H27N3O6/c1-11(2)8-13(20)17(25)21-14(9-12-6-4-3-5-7-12)18(26)22-15(19(27)28)10-16(23)24/h3-7,11,13-15H,8-10,20H2,1-2H3,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/t13-,14-,15-/m0/s1
InChIKeyZAVCJRJOQKIOJW-KKUMJFAQSA-N
XLogP0.13
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 50.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid (CID 71464636) is (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid is CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid?
The InChIKey is ZAVCJRJOQKIOJW-KKUMJFAQSA-N. The full InChI is InChI=1S/C19H27N3O6/c1-11(2)8-13(20)17(25)21-14(9-12-6-4-3-5-7-12)18(26)22-15(19(27)28)10-16(23)24/h3-7,11,13-15H,8-10,20H2,1-2H3,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/t13-,14-,15-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid has a molecular weight of 393.44 g/mol, XLogP of 0.13, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid is sourced from PubChem (CID 71464636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).