(2S,3S)-3-[[(Z)-3-cyclopropylbut-2-enoyl]amino]-2-methyl-3-phenylpropanoic acid

C17H21NO3 — CID 99851553

IUPAC(2S,3S)-3-[[(Z)-3-cyclopropylbut-2-enoyl]amino]-2-methyl-3-phenylpropanoic acid
SMILESC/C(=C/C(=O)N[C@H](c1ccccc1)[C@H](C)C(=O)O)C1CC1
InChIInChI=1S/C17H21NO3/c1-11(13-8-9-13)10-15(19)18-16(12(2)17(20)21)14-6-4-3-5-7-14/h3-7,10,12-13,16H,8-9H2,1-2H3,(H,18,19)(H,20,21)/b11-10-/t12-,16-/m0/s1
InChIKeyCHFZMHFASLZQNL-RGCXAAHVSA-N
MW287.36 g/mol
LogP2.92
Rot. Bonds6

About (2S,3S)-3-[[(Z)-3-cyclopropylbut-2-enoyl]amino]-2-methyl-3-phenylpropanoic acid

(2S,3S)-3-[[(Z)-3-cyclopropylbut-2-enoyl]amino]-2-methyl-3-phenylpropanoic acid (PubChem CID 99851553) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is (2S,3S)-3-[[(Z)-3-cyclopropylbut-2-enoyl]amino]-2-methyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[(Z)-3-cyclopropylbut-2-enoyl]amino]-2-methyl-3-phenylpropanoic acid
PubChem CID99851553
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name(2S,3S)-3-[[(Z)-3-cyclopropylbut-2-enoyl]amino]-2-methyl-3-phenylpropanoic acid
SMILESC/C(=C/C(=O)N[C@H](c1ccccc1)[C@H](C)C(=O)O)C1CC1
InChIInChI=1S/C17H21NO3/c1-11(13-8-9-13)10-15(19)18-16(12(2)17(20)21)14-6-4-3-5-7-14/h3-7,10,12-13,16H,8-9H2,1-2H3,(H,18,19)(H,20,21)/b11-10-/t12-,16-/m0/s1
InChIKeyCHFZMHFASLZQNL-RGCXAAHVSA-N
XLogP2.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(cyclopropanecarbonylamino)butanoylamino]-2-methyl-3-phenylpropanoic acid
CID 119219157
3-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-2-methyl-3-phenylpropanoic acid
CID 119219053
3-(3-cyclopropylpropanoylamino)-2-methyl-3-phenylpropanoic acid
CID 119219119
2-methyl-3-phenyl-3-(2-phenylpropanoylamino)propanoic acid
CID 120686881
3-(3-cyclobutylpropanoylamino)-2-methyl-3-phenylpropanoic acid
CID 120522194
3-[(1-benzylpiperidine-4-carbonyl)amino]-2-methyl-3-phenylpropanoic acid
CID 119219104
2-methyl-3-phenyl-3-(spiro[2.2]pentane-2-carbonylamino)propanoic acid
CID 122107603
2-methyl-3-phenyl-3-(3-phenylbutanoylamino)propanoic acid
CID 119218736
2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 56828048
1-N,4-N-bis[(1S)-1-phenylethyl]cyclohexane-1,4-dicarboxamide
CID 40636599
3-(3,4-dihydro-2H-chromene-3-carbonylamino)-2-methyl-3-phenylpropanoic acid
CID 119218779
(2S,3S)-3-[[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-methyl-3-phenylpropanoic acid
CID 100901057

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[(Z)-3-cyclopropylbut-2-enoyl]amino]-2-methyl-3-phenylpropanoic acid?
The IUPAC name of (2S,3S)-3-[[(Z)-3-cyclopropylbut-2-enoyl]amino]-2-methyl-3-phenylpropanoic acid (CID 99851553) is (2S,3S)-3-[[(Z)-3-cyclopropylbut-2-enoyl]amino]-2-methyl-3-phenylpropanoic acid.
What is the SMILES notation for (2S,3S)-3-[[(Z)-3-cyclopropylbut-2-enoyl]amino]-2-methyl-3-phenylpropanoic acid?
The canonical SMILES for (2S,3S)-3-[[(Z)-3-cyclopropylbut-2-enoyl]amino]-2-methyl-3-phenylpropanoic acid is C/C(=C/C(=O)N[C@H](c1ccccc1)[C@H](C)C(=O)O)C1CC1.
What is the InChIKey of (2S,3S)-3-[[(Z)-3-cyclopropylbut-2-enoyl]amino]-2-methyl-3-phenylpropanoic acid?
The InChIKey is CHFZMHFASLZQNL-RGCXAAHVSA-N. The full InChI is InChI=1S/C17H21NO3/c1-11(13-8-9-13)10-15(19)18-16(12(2)17(20)21)14-6-4-3-5-7-14/h3-7,10,12-13,16H,8-9H2,1-2H3,(H,18,19)(H,20,21)/b11-10-/t12-,16-/m0/s1.
What are the key properties of (2S,3S)-3-[[(Z)-3-cyclopropylbut-2-enoyl]amino]-2-methyl-3-phenylpropanoic acid?
(2S,3S)-3-[[(Z)-3-cyclopropylbut-2-enoyl]amino]-2-methyl-3-phenylpropanoic acid has a molecular weight of 287.36 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[(Z)-3-cyclopropylbut-2-enoyl]amino]-2-methyl-3-phenylpropanoic acid is sourced from PubChem (CID 99851553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).