(2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxy-2-methoxyethyl]-methylamino]propyl]amino]butanoic acid

C13H25N3O7 — CID 163757509

IUPAC(2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxy-2-methoxyethyl]-methylamino]propyl]amino]butanoic acid
SMILESCOC[C@@H](C(=O)O)N(C)CC[C@H](NCC[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C13H25N3O7/c1-16(10(7-23-2)13(21)22)6-4-9(12(19)20)15-5-3-8(14)11(17)18/h8-10,15H,3-7,14H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/t8-,9-,10-/m0/s1
InChIKeyLVIUVNTWCVLBBN-GUBZILKMSA-N
MW335.36 g/mol
LogP-1.75
Rot. Bonds13

About (2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxy-2-methoxyethyl]-methylamino]propyl]amino]butanoic acid

(2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxy-2-methoxyethyl]-methylamino]propyl]amino]butanoic acid (PubChem CID 163757509) has the molecular formula C13H25N3O7 and a molecular weight of 335.36 g/mol. Its IUPAC name is (2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxy-2-methoxyethyl]-methylamino]propyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxy-2-methoxyethyl]-methylamino]propyl]amino]butanoic acid
PubChem CID163757509
Molecular FormulaC13H25N3O7
Molecular Weight335.36 g/mol
Exact Mass335.17
IUPAC Name(2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxy-2-methoxyethyl]-methylamino]propyl]amino]butanoic acid
SMILESCOC[C@@H](C(=O)O)N(C)CC[C@H](NCC[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C13H25N3O7/c1-16(10(7-23-2)13(21)22)6-4-9(12(19)20)15-5-3-8(14)11(17)18/h8-10,15H,3-7,14H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/t8-,9-,10-/m0/s1
InChIKeyLVIUVNTWCVLBBN-GUBZILKMSA-N
XLogP-1.75
TPSA162.42 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 5-1.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxy-2-methoxyethyl]-methylamino]propyl]amino]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxy-2-methoxyethyl]-methylamino]propyl]amino]butanoic acid (CID 163757509) is (2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxy-2-methoxyethyl]-methylamino]propyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxy-2-methoxyethyl]-methylamino]propyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxy-2-methoxyethyl]-methylamino]propyl]amino]butanoic acid is COC[C@@H](C(=O)O)N(C)CC[C@H](NCC[C@H](N)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxy-2-methoxyethyl]-methylamino]propyl]amino]butanoic acid?
The InChIKey is LVIUVNTWCVLBBN-GUBZILKMSA-N. The full InChI is InChI=1S/C13H25N3O7/c1-16(10(7-23-2)13(21)22)6-4-9(12(19)20)15-5-3-8(14)11(17)18/h8-10,15H,3-7,14H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/t8-,9-,10-/m0/s1.
What are the key properties of (2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxy-2-methoxyethyl]-methylamino]propyl]amino]butanoic acid?
(2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxy-2-methoxyethyl]-methylamino]propyl]amino]butanoic acid has a molecular weight of 335.36 g/mol, XLogP of -1.75, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxy-2-methoxyethyl]-methylamino]propyl]amino]butanoic acid is sourced from PubChem (CID 163757509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).