(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(5-nitro-2-pyridinyl)disulfanyl]methyl]pentanoic acid

C16H23N3O6S2 — CID 177441512

IUPAC(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(5-nitro-2-pyridinyl)disulfanyl]methyl]pentanoic acid
SMILESCC[C@H](CSSc1ccc([N+](=O)[O-])cn1)[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C16H23N3O6S2/c1-5-10(13(14(20)21)18-15(22)25-16(2,3)4)9-26-27-12-7-6-11(8-17-12)19(23)24/h6-8,10,13H,5,9H2,1-4H3,(H,18,22)(H,20,21)/t10-,13+/m1/s1
InChIKeyDMLYUFFTXJFBQH-MFKMUULPSA-N
MW417.51 g/mol
LogP3.73
Rot. Bonds9

About (2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(5-nitro-2-pyridinyl)disulfanyl]methyl]pentanoic acid

(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(5-nitro-2-pyridinyl)disulfanyl]methyl]pentanoic acid (PubChem CID 177441512) has the molecular formula C16H23N3O6S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is (2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(5-nitro-2-pyridinyl)disulfanyl]methyl]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(5-nitro-2-pyridinyl)disulfanyl]methyl]pentanoic acid
PubChem CID177441512
Molecular FormulaC16H23N3O6S2
Molecular Weight417.51 g/mol
Exact Mass417.10
IUPAC Name(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(5-nitro-2-pyridinyl)disulfanyl]methyl]pentanoic acid
SMILESCC[C@H](CSSc1ccc([N+](=O)[O-])cn1)[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C16H23N3O6S2/c1-5-10(13(14(20)21)18-15(22)25-16(2,3)4)9-26-27-12-7-6-11(8-17-12)19(23)24/h6-8,10,13H,5,9H2,1-4H3,(H,18,22)(H,20,21)/t10-,13+/m1/s1
InChIKeyDMLYUFFTXJFBQH-MFKMUULPSA-N
XLogP3.73
TPSA131.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(5-nitro-2-pyridinyl)disulfanyl]methyl]pentanoic acid with MolForge

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Related Compounds

(3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanoic acid
CID 158338222
2-(ethyldisulfanyl)-5-nitropyridine
CID 58752642
tert-butyl N-[(1S)-1-(4-nitrophenyl)ethyl]carbamate
CID 54477088
3-[(5-nitro-2-pyridinyl)disulfanyl]butan-2-yl carbonochloridate;1-[(5-nitro-2-pyridinyl)disulfanyl]propan-2-yl carbonochloridate
CID 135304096
3-methyl-2-[3-[(5-nitro-2-pyridinyl)sulfanyl]propanoylamino]butanoic acid
CID 82032766
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoic acid
CID 3786935
4-O-tert-butyl 1-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanedioate
CID 67096838
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-nitro-2-phenylmethoxyphenyl)sulfanylpropanoic acid
CID 167996371
tert-butyl N-[5-[(5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-yl]carbamate
CID 177199447
tert-butyl N-[(2S,3R)-3-methyl-1-[(4-nitrophenyl)methylsulfonylamino]-1-oxopentan-2-yl]carbamate
CID 99793865
(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 87795968

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(5-nitro-2-pyridinyl)disulfanyl]methyl]pentanoic acid?
The IUPAC name of (2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(5-nitro-2-pyridinyl)disulfanyl]methyl]pentanoic acid (CID 177441512) is (2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(5-nitro-2-pyridinyl)disulfanyl]methyl]pentanoic acid.
What is the SMILES notation for (2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(5-nitro-2-pyridinyl)disulfanyl]methyl]pentanoic acid?
The canonical SMILES for (2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(5-nitro-2-pyridinyl)disulfanyl]methyl]pentanoic acid is CC[C@H](CSSc1ccc([N+](=O)[O-])cn1)[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(5-nitro-2-pyridinyl)disulfanyl]methyl]pentanoic acid?
The InChIKey is DMLYUFFTXJFBQH-MFKMUULPSA-N. The full InChI is InChI=1S/C16H23N3O6S2/c1-5-10(13(14(20)21)18-15(22)25-16(2,3)4)9-26-27-12-7-6-11(8-17-12)19(23)24/h6-8,10,13H,5,9H2,1-4H3,(H,18,22)(H,20,21)/t10-,13+/m1/s1.
What are the key properties of (2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(5-nitro-2-pyridinyl)disulfanyl]methyl]pentanoic acid?
(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(5-nitro-2-pyridinyl)disulfanyl]methyl]pentanoic acid has a molecular weight of 417.51 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(5-nitro-2-pyridinyl)disulfanyl]methyl]pentanoic acid is sourced from PubChem (CID 177441512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).