(2S)-4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid

C22H26N2O6 — CID 175431943

IUPAC(2S)-4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESC[C@H](NCC[C@H](NC(=O)OCc1ccccc1)C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C22H26N2O6/c1-16(21(27)29-14-17-8-4-2-5-9-17)23-13-12-19(20(25)26)24-22(28)30-15-18-10-6-3-7-11-18/h2-11,16,19,23H,12-15H2,1H3,(H,24,28)(H,25,26)/t16-,19-/m0/s1
InChIKeyQITIGPZXIHAHIP-LPHOPBHVSA-N
MW414.46 g/mol
LogP2.48
Rot. Bonds11

About (2S)-4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid

(2S)-4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 175431943) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is (2S)-4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID175431943
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name(2S)-4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESC[C@H](NCC[C@H](NC(=O)OCc1ccccc1)C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C22H26N2O6/c1-16(21(27)29-14-17-8-4-2-5-9-17)23-13-12-19(20(25)26)24-22(28)30-15-18-10-6-3-7-11-18/h2-11,16,19,23H,12-15H2,1H3,(H,24,28)(H,25,26)/t16-,19-/m0/s1
InChIKeyQITIGPZXIHAHIP-LPHOPBHVSA-N
XLogP2.48
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 143421754
4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66926655
(2S)-4-acetamido-2-(phenylmethoxycarbonylamino)butanoic acid
CID 135375186
benzyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 4054781
benzyl (2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14367196
4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
CID 70145371
4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18788291
(2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanedioic acid
CID 131732930
(2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 165477509
5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005
(2S)-4-methylsulfanyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
CID 6992427
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid
CID 102001257

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of (2S)-4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid (CID 175431943) is (2S)-4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (2S)-4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for (2S)-4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid is C[C@H](NCC[C@H](NC(=O)OCc1ccccc1)C(=O)O)C(=O)OCc1ccccc1.
What is the InChIKey of (2S)-4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is QITIGPZXIHAHIP-LPHOPBHVSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-16(21(27)29-14-17-8-4-2-5-9-17)23-13-12-19(20(25)26)24-22(28)30-15-18-10-6-3-7-11-18/h2-11,16,19,23H,12-15H2,1H3,(H,24,28)(H,25,26)/t16-,19-/m0/s1.
What are the key properties of (2S)-4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid?
(2S)-4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 414.46 g/mol, XLogP of 2.48, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 175431943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).