(2S)-2-[[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]amino]-3-[4-(piperazine-1-carbonyloxy)phenyl]propanoic acid

C19H28N4O5S — CID 88999211

IUPAC(2S)-2-[[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]amino]-3-[4-(piperazine-1-carbonyloxy)phenyl]propanoic acid
SMILESCC(C)(S)[C@H](N)C(=O)N[C@@H](Cc1ccc(OC(=O)N2CCNCC2)cc1)C(=O)O
InChIInChI=1S/C19H28N4O5S/c1-19(2,29)15(20)16(24)22-14(17(25)26)11-12-3-5-13(6-4-12)28-18(27)23-9-7-21-8-10-23/h3-6,14-15,21,29H,7-11,20H2,1-2H3,(H,22,24)(H,25,26)/t14-,15+/m0/s1
InChIKeyWCMFXLCTJSYWQR-LSDHHAIUSA-N
MW424.52 g/mol
LogP0.24
Rot. Bonds7

About (2S)-2-[[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]amino]-3-[4-(piperazine-1-carbonyloxy)phenyl]propanoic acid

(2S)-2-[[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]amino]-3-[4-(piperazine-1-carbonyloxy)phenyl]propanoic acid (PubChem CID 88999211) has the molecular formula C19H28N4O5S and a molecular weight of 424.52 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]amino]-3-[4-(piperazine-1-carbonyloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]amino]-3-[4-(piperazine-1-carbonyloxy)phenyl]propanoic acid
PubChem CID88999211
Molecular FormulaC19H28N4O5S
Molecular Weight424.52 g/mol
Exact Mass424.18
IUPAC Name(2S)-2-[[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]amino]-3-[4-(piperazine-1-carbonyloxy)phenyl]propanoic acid
SMILESCC(C)(S)[C@H](N)C(=O)N[C@@H](Cc1ccc(OC(=O)N2CCNCC2)cc1)C(=O)O
InChIInChI=1S/C19H28N4O5S/c1-19(2,29)15(20)16(24)22-14(17(25)26)11-12-3-5-13(6-4-12)28-18(27)23-9-7-21-8-10-23/h3-6,14-15,21,29H,7-11,20H2,1-2H3,(H,22,24)(H,25,26)/t14-,15+/m0/s1
InChIKeyWCMFXLCTJSYWQR-LSDHHAIUSA-N
XLogP0.24
TPSA133.99 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 50.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]amino]-3-[4-(piperazine-1-carbonyloxy)phenyl]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

[4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-acetylpiperazine-1-carboxylate
CID 142677574
(2S)-2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 103929543
(2R)-2-amino-3-[4-(morpholine-4-carbonyloxy)phenyl]propanoic acid
CID 146352445
(2S)-2-amino-3-[4-(morpholine-4-carbonyloxy)phenyl]propanoic acid
CID 141006168
(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-phenylpropanoic acid
CID 61174366
(2R)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;(2S)-2-[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;methane
CID 160621097
2-[(2-chlorobenzoyl)amino]-3-[4-(morpholine-4-carbonyloxy)phenyl]propanoic acid
CID 22888788
[4-[(2S)-2-[(3-methoxycarbonyladamantane-1-carbonyl)amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] piperazine-1-carboxylate
CID 21063230
[4-[(2S)-2-[[2-(methylamino)acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-methylpiperazine-1-carboxylate
CID 90830011
2-[(2,2-dimethyl-5-oxooxolane-3-carbonyl)amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 22093372
[4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-methylpiperidine-1-carboxylate
CID 139930508
(2S)-3-[4-(morpholine-4-carbonyloxy)phenyl]-2-(naphthalene-2-carbonylamino)propanoic acid
CID 11532446

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]amino]-3-[4-(piperazine-1-carbonyloxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]amino]-3-[4-(piperazine-1-carbonyloxy)phenyl]propanoic acid (CID 88999211) is (2S)-2-[[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]amino]-3-[4-(piperazine-1-carbonyloxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]amino]-3-[4-(piperazine-1-carbonyloxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]amino]-3-[4-(piperazine-1-carbonyloxy)phenyl]propanoic acid is CC(C)(S)[C@H](N)C(=O)N[C@@H](Cc1ccc(OC(=O)N2CCNCC2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]amino]-3-[4-(piperazine-1-carbonyloxy)phenyl]propanoic acid?
The InChIKey is WCMFXLCTJSYWQR-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H28N4O5S/c1-19(2,29)15(20)16(24)22-14(17(25)26)11-12-3-5-13(6-4-12)28-18(27)23-9-7-21-8-10-23/h3-6,14-15,21,29H,7-11,20H2,1-2H3,(H,22,24)(H,25,26)/t14-,15+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]amino]-3-[4-(piperazine-1-carbonyloxy)phenyl]propanoic acid?
(2S)-2-[[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]amino]-3-[4-(piperazine-1-carbonyloxy)phenyl]propanoic acid has a molecular weight of 424.52 g/mol, XLogP of 0.24, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]amino]-3-[4-(piperazine-1-carbonyloxy)phenyl]propanoic acid is sourced from PubChem (CID 88999211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).