(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2-chloroethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C12H20ClN3O6S — CID 21150981

IUPAC(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2-chloroethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)N[C@@H](CSCCCl)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C12H20ClN3O6S/c13-3-4-23-6-8(11(20)15-5-10(18)19)16-9(17)2-1-7(14)12(21)22/h7-8H,1-6,14H2,(H,15,20)(H,16,17)(H,18,19)(H,21,22)/t7-,8-/m0/s1
InChIKeyKJTFFUUCBPMUPH-YUMQZZPRSA-N
MW369.83 g/mol
LogP-1.16
Rot. Bonds12

About (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2-chloroethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2-chloroethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 21150981) has the molecular formula C12H20ClN3O6S and a molecular weight of 369.83 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2-chloroethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2-chloroethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID21150981
Molecular FormulaC12H20ClN3O6S
Molecular Weight369.83 g/mol
Exact Mass369.08
IUPAC Name(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2-chloroethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)N[C@@H](CSCCCl)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C12H20ClN3O6S/c13-3-4-23-6-8(11(20)15-5-10(18)19)16-9(17)2-1-7(14)12(21)22/h7-8H,1-6,14H2,(H,15,20)(H,16,17)(H,18,19)(H,21,22)/t7-,8-/m0/s1
InChIKeyKJTFFUUCBPMUPH-YUMQZZPRSA-N
XLogP-1.16
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.83
LogP ≤ 5-1.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-5-[[(2R)-3-[2-[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethylsulfanyl]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 122377214
2-amino-5-[[3-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18755504
2-amino-5-[[1-(carboxymethylamino)-3-(2-carboxy-2-oxoethyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 10157384
2-amino-5-[[1-(carboxymethylamino)-3-(3-ethoxy-3-oxopropyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 57279325
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[3,5,7,9,11,13,15-heptakis[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]ethylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 57379715
2-amino-5-[[3-[(2-amino-2-carboxyethyl)disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 4247235
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2-hydroxypropylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;hydrochloride
CID 71749307
(2R)-2-amino-5-[[(2S)-3-[[(2R)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-2-carboxyethyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 131700593
bis[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl]mercury
CID 73254850
bis[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl]mercury
CID 16684477
2-amino-5-[[3-[2-[2-[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethyl-[amino(hydroxy)phosphoryl]amino]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 91976698
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-carboxy-2-(octadecanoylamino)ethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 88845059

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2-chloroethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2-chloroethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 21150981) is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2-chloroethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2-chloroethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2-chloroethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is N[C@@H](CCC(=O)N[C@@H](CSCCCl)C(=O)NCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2-chloroethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is KJTFFUUCBPMUPH-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H20ClN3O6S/c13-3-4-23-6-8(11(20)15-5-10(18)19)16-9(17)2-1-7(14)12(21)22/h7-8H,1-6,14H2,(H,15,20)(H,16,17)(H,18,19)(H,21,22)/t7-,8-/m0/s1.
What are the key properties of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2-chloroethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2-chloroethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 369.83 g/mol, XLogP of -1.16, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2-chloroethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 21150981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).