(2S)-2-[[(2S)-4-(2,5-dihydroxypyrrol-1-yl)-2-sulfanylbutanoyl]amino]-4-methylpentanoic acid

C14H22N2O5S — CID 90942700

IUPAC(2S)-2-[[(2S)-4-(2,5-dihydroxypyrrol-1-yl)-2-sulfanylbutanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](S)CCn1c(O)ccc1O)C(=O)O
InChIInChI=1S/C14H22N2O5S/c1-8(2)7-9(14(20)21)15-13(19)10(22)5-6-16-11(17)3-4-12(16)18/h3-4,8-10,17-18,22H,5-7H2,1-2H3,(H,15,19)(H,20,21)/t9-,10-/m0/s1
InChIKeyNFAPEFJFBJGLRE-UWVGGRQHSA-N
MW330.41 g/mol
LogP1.20
Rot. Bonds8

About (2S)-2-[[(2S)-4-(2,5-dihydroxypyrrol-1-yl)-2-sulfanylbutanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-4-(2,5-dihydroxypyrrol-1-yl)-2-sulfanylbutanoyl]amino]-4-methylpentanoic acid (PubChem CID 90942700) has the molecular formula C14H22N2O5S and a molecular weight of 330.41 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-(2,5-dihydroxypyrrol-1-yl)-2-sulfanylbutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-4-(2,5-dihydroxypyrrol-1-yl)-2-sulfanylbutanoyl]amino]-4-methylpentanoic acid
PubChem CID90942700
Molecular FormulaC14H22N2O5S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name(2S)-2-[[(2S)-4-(2,5-dihydroxypyrrol-1-yl)-2-sulfanylbutanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](S)CCn1c(O)ccc1O)C(=O)O
InChIInChI=1S/C14H22N2O5S/c1-8(2)7-9(14(20)21)15-13(19)10(22)5-6-16-11(17)3-4-12(16)18/h3-4,8-10,17-18,22H,5-7H2,1-2H3,(H,15,19)(H,20,21)/t9-,10-/m0/s1
InChIKeyNFAPEFJFBJGLRE-UWVGGRQHSA-N
XLogP1.20
TPSA111.79 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-amino-2-(2,5-dihydroxypyrrol-1-yl)hexanoic acid
CID 53646830
(2S)-5-amino-2-(2,5-dihydroxypyrrol-1-yl)pentanoic acid
CID 54113363
(2,5-dihydroxypyrrol-1-yl) (2S)-2-formamido-4-methylsulfanylbutanoate
CID 90694423
(2,5-Dihydroxypyrrol-1-yl) 2-(2-sulfanylpropanoylamino)acetate
CID 90935387
(2,5-dihydroxypyrrol-1-yl) (2S)-2-acetamido-4-methylpentanoate
CID 53696439
(2S)-2-[[(2S)-2-[[3-(2-aminoethylsulfanyl)-3-(2,5-dihydroxypyrrol-1-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoic acid
CID 53739139
(2,5-dihydroxypyrrol-1-yl) (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53795865
(2S)-4-(2,5-dihydroxypyrrol-1-yl)-N-(3-oxo-1-sulfanylbutan-2-yl)-2-sulfanylbutanamide
CID 53841332
(8R)-3-amino-8-(2,5-dihydroxypyrrol-1-yl)-1,10-dioxa-5,6-dithiacyclotetradecane-2,9,11,14-tetrone
CID 53978977
(2,5-dihydroxypyrrol-1-yl) (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53991653
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 54292447
2-Acetamido-3-[1-(2-acetamido-2-carboxyethyl)sulfanyl-6-(2,5-dihydroxypyrrol-1-yl)hexyl]sulfanylpropanoic acid
CID 57009433

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-4-(2,5-dihydroxypyrrol-1-yl)-2-sulfanylbutanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-4-(2,5-dihydroxypyrrol-1-yl)-2-sulfanylbutanoyl]amino]-4-methylpentanoic acid (CID 90942700) is (2S)-2-[[(2S)-4-(2,5-dihydroxypyrrol-1-yl)-2-sulfanylbutanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-4-(2,5-dihydroxypyrrol-1-yl)-2-sulfanylbutanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-4-(2,5-dihydroxypyrrol-1-yl)-2-sulfanylbutanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@@H](S)CCn1c(O)ccc1O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-4-(2,5-dihydroxypyrrol-1-yl)-2-sulfanylbutanoyl]amino]-4-methylpentanoic acid?
The InChIKey is NFAPEFJFBJGLRE-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H22N2O5S/c1-8(2)7-9(14(20)21)15-13(19)10(22)5-6-16-11(17)3-4-12(16)18/h3-4,8-10,17-18,22H,5-7H2,1-2H3,(H,15,19)(H,20,21)/t9-,10-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-4-(2,5-dihydroxypyrrol-1-yl)-2-sulfanylbutanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-4-(2,5-dihydroxypyrrol-1-yl)-2-sulfanylbutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 330.41 g/mol, XLogP of 1.20, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-4-(2,5-dihydroxypyrrol-1-yl)-2-sulfanylbutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 90942700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).