(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butanoyl]amino]-4-methylpentanoic acid

C23H30N2O5 — CID 50919282

IUPAC(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C23H30N2O5/c1-15(2)12-20(23(28)29)25-22(27)21(26)19(24)13-16-8-10-18(11-9-16)30-14-17-6-4-3-5-7-17/h3-11,15,19-21,26H,12-14,24H2,1-2H3,(H,25,27)(H,28,29)/t19-,20+,21+/m1/s1
InChIKeyUUNNUENETDBNPB-HKBOAZHASA-N
MW414.50 g/mol
LogP2.11
Rot. Bonds11

About (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butanoyl]amino]-4-methylpentanoic acid (PubChem CID 50919282) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butanoyl]amino]-4-methylpentanoic acid
PubChem CID50919282
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Name(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C23H30N2O5/c1-15(2)12-20(23(28)29)25-22(27)21(26)19(24)13-16-8-10-18(11-9-16)30-14-17-6-4-3-5-7-17/h3-11,15,19-21,26H,12-14,24H2,1-2H3,(H,25,27)(H,28,29)/t19-,20+,21+/m1/s1
InChIKeyUUNNUENETDBNPB-HKBOAZHASA-N
XLogP2.11
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butanoyl]amino]-4-methylpentanoic acid (CID 50919282) is (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccc(OCc2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butanoyl]amino]-4-methylpentanoic acid?
The InChIKey is UUNNUENETDBNPB-HKBOAZHASA-N. The full InChI is InChI=1S/C23H30N2O5/c1-15(2)12-20(23(28)29)25-22(27)21(26)19(24)13-16-8-10-18(11-9-16)30-14-17-6-4-3-5-7-17/h3-11,15,19-21,26H,12-14,24H2,1-2H3,(H,25,27)(H,28,29)/t19-,20+,21+/m1/s1.
What are the key properties of (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butanoyl]amino]-4-methylpentanoic acid has a molecular weight of 414.50 g/mol, XLogP of 2.11, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 50919282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).