(2R)-4-[4-[methyl(propan-2-yl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanethioic S-acid

C19H30N2O3S — CID 54104977

IUPAC(2R)-4-[4-[methyl(propan-2-yl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanethioic S-acid
SMILESCC(C)N(C)c1ccc(CC[C@@H](NC(=O)OC(C)(C)C)C(=O)S)cc1
InChIInChI=1S/C19H30N2O3S/c1-13(2)21(6)15-10-7-14(8-11-15)9-12-16(17(22)25)20-18(23)24-19(3,4)5/h7-8,10-11,13,16H,9,12H2,1-6H3,(H,20,23)(H,22,25)/t16-/m1/s1
InChIKeyNDCPBKKLDYDCJN-MRXNPFEDSA-N
MW366.53 g/mol
LogP3.81
Rot. Bonds7

About (2R)-4-[4-[methyl(propan-2-yl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanethioic S-acid

(2R)-4-[4-[methyl(propan-2-yl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanethioic S-acid (PubChem CID 54104977) has the molecular formula C19H30N2O3S and a molecular weight of 366.53 g/mol. Its IUPAC name is (2R)-4-[4-[methyl(propan-2-yl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanethioic S-acid.

Molecular Properties

Compound Name(2R)-4-[4-[methyl(propan-2-yl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanethioic S-acid
PubChem CID54104977
Molecular FormulaC19H30N2O3S
Molecular Weight366.53 g/mol
Exact Mass366.20
IUPAC Name(2R)-4-[4-[methyl(propan-2-yl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanethioic S-acid
SMILESCC(C)N(C)c1ccc(CC[C@@H](NC(=O)OC(C)(C)C)C(=O)S)cc1
InChIInChI=1S/C19H30N2O3S/c1-13(2)21(6)15-10-7-14(8-11-15)9-12-16(17(22)25)20-18(23)24-19(3,4)5/h7-8,10-11,13,16H,9,12H2,1-6H3,(H,20,23)(H,22,25)/t16-/m1/s1
InChIKeyNDCPBKKLDYDCJN-MRXNPFEDSA-N
XLogP3.81
TPSA58.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 172894211
tert-butyl N-[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 74947129
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 90371301
tert-butyl N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-4-phenylbutan-2-yl]carbamate;molecular hydrogen
CID 144836107
5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid
CID 175192087
tert-butyl N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 14654683
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethoxy)phenyl]butanoic acid
CID 156757817
methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate
CID 122389859
tert-butyl N-[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 118047684
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-pyridinyl]butanethioic S-acid
CID 139815836
4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoic acid
CID 90092725
2-methylbutan-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 118638342

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[4-[methyl(propan-2-yl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanethioic S-acid?
The IUPAC name of (2R)-4-[4-[methyl(propan-2-yl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanethioic S-acid (CID 54104977) is (2R)-4-[4-[methyl(propan-2-yl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanethioic S-acid.
What is the SMILES notation for (2R)-4-[4-[methyl(propan-2-yl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanethioic S-acid?
The canonical SMILES for (2R)-4-[4-[methyl(propan-2-yl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanethioic S-acid is CC(C)N(C)c1ccc(CC[C@@H](NC(=O)OC(C)(C)C)C(=O)S)cc1.
What is the InChIKey of (2R)-4-[4-[methyl(propan-2-yl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanethioic S-acid?
The InChIKey is NDCPBKKLDYDCJN-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H30N2O3S/c1-13(2)21(6)15-10-7-14(8-11-15)9-12-16(17(22)25)20-18(23)24-19(3,4)5/h7-8,10-11,13,16H,9,12H2,1-6H3,(H,20,23)(H,22,25)/t16-/m1/s1.
What are the key properties of (2R)-4-[4-[methyl(propan-2-yl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanethioic S-acid?
(2R)-4-[4-[methyl(propan-2-yl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanethioic S-acid has a molecular weight of 366.53 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[4-[methyl(propan-2-yl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanethioic S-acid is sourced from PubChem (CID 54104977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).