(2S)-3-[[(2S)-4-bromo-2-phenylmethoxybutanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C19H27BrN2O6 — CID 175424485

IUPAC(2S)-3-[[(2S)-4-bromo-2-phenylmethoxybutanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CNC(=O)[C@H](CCBr)OCc1ccccc1)C(=O)O
InChIInChI=1S/C19H27BrN2O6/c1-19(2,3)28-18(26)22-14(17(24)25)11-21-16(23)15(9-10-20)27-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,21,23)(H,22,26)(H,24,25)/t14-,15-/m0/s1
InChIKeyAXZZDWINBFSNQM-GJZGRUSLSA-N
MW459.34 g/mol
LogP2.45
Rot. Bonds10

About (2S)-3-[[(2S)-4-bromo-2-phenylmethoxybutanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-[[(2S)-4-bromo-2-phenylmethoxybutanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 175424485) has the molecular formula C19H27BrN2O6 and a molecular weight of 459.34 g/mol. Its IUPAC name is (2S)-3-[[(2S)-4-bromo-2-phenylmethoxybutanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[(2S)-4-bromo-2-phenylmethoxybutanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID175424485
Molecular FormulaC19H27BrN2O6
Molecular Weight459.34 g/mol
Exact Mass458.11
IUPAC Name(2S)-3-[[(2S)-4-bromo-2-phenylmethoxybutanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CNC(=O)[C@H](CCBr)OCc1ccccc1)C(=O)O
InChIInChI=1S/C19H27BrN2O6/c1-19(2,3)28-18(26)22-14(17(24)25)11-21-16(23)15(9-10-20)27-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,21,23)(H,22,26)(H,24,25)/t14-,15-/m0/s1
InChIKeyAXZZDWINBFSNQM-GJZGRUSLSA-N
XLogP2.45
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-[[hydroxy(phenylmethoxy)methyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 143011465
2,3-bis[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid
CID 21148026
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 175702831
(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxybutanoic acid
CID 121366415
(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 18631841
(2S)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 59611140
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 7019688
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyacetic acid
CID 13391120
3-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-phenylpropanoylamino)propanoic acid
CID 166903677
benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 124930565
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 2761801

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[(2S)-4-bromo-2-phenylmethoxybutanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-[[(2S)-4-bromo-2-phenylmethoxybutanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 175424485) is (2S)-3-[[(2S)-4-bromo-2-phenylmethoxybutanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[[(2S)-4-bromo-2-phenylmethoxybutanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[[(2S)-4-bromo-2-phenylmethoxybutanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](CNC(=O)[C@H](CCBr)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-3-[[(2S)-4-bromo-2-phenylmethoxybutanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is AXZZDWINBFSNQM-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H27BrN2O6/c1-19(2,3)28-18(26)22-14(17(24)25)11-21-16(23)15(9-10-20)27-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,21,23)(H,22,26)(H,24,25)/t14-,15-/m0/s1.
What are the key properties of (2S)-3-[[(2S)-4-bromo-2-phenylmethoxybutanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-[[(2S)-4-bromo-2-phenylmethoxybutanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 459.34 g/mol, XLogP of 2.45, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[(2S)-4-bromo-2-phenylmethoxybutanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 175424485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).