(2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid

C21H22N2O7 — CID 18601092

IUPAC(2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESO=C(C[C@H](NC(=O)OCc1ccccc1)C(=O)O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H22N2O7/c24-18(22-16(19(25)26)11-14-7-3-1-4-8-14)12-17(20(27)28)23-21(29)30-13-15-9-5-2-6-10-15/h1-10,16-17H,11-13H2,(H,22,24)(H,23,29)(H,25,26)(H,27,28)/t16-,17-/m0/s1
InChIKeyMKQWQNHBHJETIU-IRXDYDNUSA-N
MW414.41 g/mol
LogP1.57
Rot. Bonds10

About (2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid

(2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 18601092) has the molecular formula C21H22N2O7 and a molecular weight of 414.41 g/mol. Its IUPAC name is (2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID18601092
Molecular FormulaC21H22N2O7
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Name(2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESO=C(C[C@H](NC(=O)OCc1ccccc1)C(=O)O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H22N2O7/c24-18(22-16(19(25)26)11-14-7-3-1-4-8-14)12-17(20(27)28)23-21(29)30-13-15-9-5-2-6-10-15/h1-10,16-17H,11-13H2,(H,22,24)(H,23,29)(H,25,26)(H,27,28)/t16-,17-/m0/s1
InChIKeyMKQWQNHBHJETIU-IRXDYDNUSA-N
XLogP1.57
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274
(2R)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 6992405
3-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 14770714
(2R)-2-(phenylmethoxycarbonylamino)-3-pyridin-4-ylpropanoic acid
CID 91872585
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
ethane;2-[[4-(methoxymethyl)phenyl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 90811046
(2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid
CID 54179329
(2R)-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid
CID 78319243
3-(4-carbamoylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309263
3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 3288957
(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid;prop-2-enylazanide
CID 131718648

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of (2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid (CID 18601092) is (2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for (2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid is O=C(C[C@H](NC(=O)OCc1ccccc1)C(=O)O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is MKQWQNHBHJETIU-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H22N2O7/c24-18(22-16(19(25)26)11-14-7-3-1-4-8-14)12-17(20(27)28)23-21(29)30-13-15-9-5-2-6-10-15/h1-10,16-17H,11-13H2,(H,22,24)(H,23,29)(H,25,26)(H,27,28)/t16-,17-/m0/s1.
What are the key properties of (2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid?
(2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 414.41 g/mol, XLogP of 1.57, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 18601092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).