(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid

C17H24N2O5S — CID 69153218

IUPAC(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
SMILESCC[C@H](NC(=O)[C@H](CCSC)NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C17H24N2O5S/c1-3-13(16(21)22)18-15(20)14(9-10-25-2)19-17(23)24-11-12-7-5-4-6-8-12/h4-8,13-14H,3,9-11H2,1-2H3,(H,18,20)(H,19,23)(H,21,22)/t13-,14-/m0/s1
InChIKeyNOBMFTSALCIHPP-KBPBESRZSA-N
MW368.46 g/mol
LogP2.01
Rot. Bonds10

About (2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid

(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid (PubChem CID 69153218) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
PubChem CID69153218
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Name(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
SMILESCC[C@H](NC(=O)[C@H](CCSC)NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C17H24N2O5S/c1-3-13(16(21)22)18-15(20)14(9-10-25-2)19-17(23)24-11-12-7-5-4-6-8-12/h4-8,13-14H,3,9-11H2,1-2H3,(H,18,20)(H,19,23)(H,21,22)/t13-,14-/m0/s1
InChIKeyNOBMFTSALCIHPP-KBPBESRZSA-N
XLogP2.01
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid with MolForge

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Related Compounds

(2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 26793384
(2S)-4-methyl-2-[[(2R)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid
CID 70837818
benzyl N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 92960158
(2S)-4-methylsulfanyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
CID 6992427
(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 59254472
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 25426727
(3S)-4-[[(1S)-1-carboxylato-3-methylsulfanylpropyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 7408643
methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]butanoate
CID 23278817
benzyl (2S)-2-[[(2S)-2-(butoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoate
CID 146175373
methyl (2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoyl]amino]butanoate
CID 23278823
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
CID 175771321
(2S)-4-ethyl-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 68714310

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid?
The IUPAC name of (2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid (CID 69153218) is (2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid is CC[C@H](NC(=O)[C@H](CCSC)NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid?
The InChIKey is NOBMFTSALCIHPP-KBPBESRZSA-N. The full InChI is InChI=1S/C17H24N2O5S/c1-3-13(16(21)22)18-15(20)14(9-10-25-2)19-17(23)24-11-12-7-5-4-6-8-12/h4-8,13-14H,3,9-11H2,1-2H3,(H,18,20)(H,19,23)(H,21,22)/t13-,14-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid?
(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid has a molecular weight of 368.46 g/mol, XLogP of 2.01, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid is sourced from PubChem (CID 69153218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).