2-amino-5-[[1-(carboxymethylamino)-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C14H20N4O8S — CID 57255987

IUPAC2-amino-5-[[1-(carboxymethylamino)-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESNC(CCC(=O)NC(CSc1cc(O)[nH]c1O)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C14H20N4O8S/c15-6(14(25)26)1-2-9(19)17-7(12(23)16-4-11(21)22)5-27-8-3-10(20)18-13(8)24/h3,6-7,18,20,24H,1-2,4-5,15H2,(H,16,23)(H,17,19)(H,21,22)(H,25,26)
InChIKeyQNSHZXXRBQPQDN-UHFFFAOYSA-N
MW404.40 g/mol
LogP-1.60
Rot. Bonds11

About 2-amino-5-[[1-(carboxymethylamino)-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

2-amino-5-[[1-(carboxymethylamino)-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 57255987) has the molecular formula C14H20N4O8S and a molecular weight of 404.40 g/mol. Its IUPAC name is 2-amino-5-[[1-(carboxymethylamino)-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-amino-5-[[1-(carboxymethylamino)-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID57255987
Molecular FormulaC14H20N4O8S
Molecular Weight404.40 g/mol
Exact Mass404.10
IUPAC Name2-amino-5-[[1-(carboxymethylamino)-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESNC(CCC(=O)NC(CSc1cc(O)[nH]c1O)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C14H20N4O8S/c15-6(14(25)26)1-2-9(19)17-7(12(23)16-4-11(21)22)5-27-8-3-10(20)18-13(8)24/h3,6-7,18,20,24H,1-2,4-5,15H2,(H,16,23)(H,17,19)(H,21,22)(H,25,26)
InChIKeyQNSHZXXRBQPQDN-UHFFFAOYSA-N
XLogP-1.60
TPSA215.07 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.40
LogP ≤ 5-1.60
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2-amino-5-[[1-(carboxymethylamino)-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

2-Amino-5-[[1-(carboxymethylamino)-3-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 57167259
6-[4-[3-[2-[Bis(carboxymethyl)amino]-2-carboxyethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]butanoylamino]-2-(methylamino)hexanoic acid
CID 91190527
2-[4-(Carboxymethyl)-7-(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]-5-[2-[1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanylethylamino]-5-oxopentanoic acid
CID 91467298
2-[4-[2-[2-[3-[2-(5-Aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 123282584
methyl (2R)-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 123347428
2-[4-[5-[3-[2-(5-Aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]-2-oxopentyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 123513831
2-[4-[2-[2-[3-[6-(5-Aminopentylamino)-6-oxohexyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 123704197
3-[[2-Amino-3-[6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanoylamino]propanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid
CID 123759157
2-[4-[2-[2-[3-[3-Amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 123870792
2-Amino-5-[[3-[1-[3-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 123890111
2-[3-(1-Ethyl-2,5-dihydroxypyrrol-3-yl)sulfanylpropanoylamino]propanoic acid
CID 123990792

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 57255987) is 2-amino-5-[[1-(carboxymethylamino)-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 2-amino-5-[[1-(carboxymethylamino)-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 2-amino-5-[[1-(carboxymethylamino)-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is NC(CCC(=O)NC(CSc1cc(O)[nH]c1O)C(=O)NCC(=O)O)C(=O)O.
What is the InChIKey of 2-amino-5-[[1-(carboxymethylamino)-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is QNSHZXXRBQPQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O8S/c15-6(14(25)26)1-2-9(19)17-7(12(23)16-4-11(21)22)5-27-8-3-10(20)18-13(8)24/h3,6-7,18,20,24H,1-2,4-5,15H2,(H,16,23)(H,17,19)(H,21,22)(H,25,26).
What are the key properties of 2-amino-5-[[1-(carboxymethylamino)-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
2-amino-5-[[1-(carboxymethylamino)-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 404.40 g/mol, XLogP of -1.60, 11 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[1-(carboxymethylamino)-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 57255987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).