(2S)-5-amino-2-[(1,1-dihydroxyethylamino)-propylamino]-5-oxopentanoic acid

C10H21N3O5 — CID 88599002

IUPAC(2S)-5-amino-2-[(1,1-dihydroxyethylamino)-propylamino]-5-oxopentanoic acid
SMILESCCCN(NC(C)(O)O)[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C10H21N3O5/c1-3-6-13(12-10(2,17)18)7(9(15)16)4-5-8(11)14/h7,12,17-18H,3-6H2,1-2H3,(H2,11,14)(H,15,16)/t7-/m0/s1
InChIKeyKSLITWOTMFGULM-ZETCQYMHSA-N
MW263.29 g/mol
LogP-1.42
Rot. Bonds9

About (2S)-5-amino-2-[(1,1-dihydroxyethylamino)-propylamino]-5-oxopentanoic acid

(2S)-5-amino-2-[(1,1-dihydroxyethylamino)-propylamino]-5-oxopentanoic acid (PubChem CID 88599002) has the molecular formula C10H21N3O5 and a molecular weight of 263.29 g/mol. Its IUPAC name is (2S)-5-amino-2-[(1,1-dihydroxyethylamino)-propylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[(1,1-dihydroxyethylamino)-propylamino]-5-oxopentanoic acid
PubChem CID88599002
Molecular FormulaC10H21N3O5
Molecular Weight263.29 g/mol
Exact Mass263.15
IUPAC Name(2S)-5-amino-2-[(1,1-dihydroxyethylamino)-propylamino]-5-oxopentanoic acid
SMILESCCCN(NC(C)(O)O)[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C10H21N3O5/c1-3-6-13(12-10(2,17)18)7(9(15)16)4-5-8(11)14/h7,12,17-18H,3-6H2,1-2H3,(H2,11,14)(H,15,16)/t7-/m0/s1
InChIKeyKSLITWOTMFGULM-ZETCQYMHSA-N
XLogP-1.42
TPSA136.12 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 5-1.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-[(carbamoylamino)-propylamino]-5-oxopentanoic acid
CID 175602366
5-amino-2-[hydroxy(nonadecyl)amino]-5-oxopentanoic acid
CID 134249161
(2S)-5-amino-2-[butyl(dodecyl)amino]-5-oxopentanoic acid
CID 150171158
CID 175857713
CID 175857713
(2S)-5-amino-2-[bis(dodecanoylamino)amino]-5-oxopentanoic acid
CID 135284923
(2S)-6-amino-2-[[(2S)-6-amino-2-[2-[(1S)-4-amino-1-carboxy-4-oxobutyl]-2-dodecylhydrazinyl]hexanoyl]amino]hexanoic acid
CID 175360444
5-amino-2-(dichloroamino)-5-oxopentanoic acid
CID 21446182
CID 175765431
CID 175765431
CID 175765427
CID 175765427
(2S)-2-(N-acetylanilino)-5-amino-5-oxopentanoic acid
CID 25232805
5-amino-2-[iodo-[2-(iodoamino)propanoyl]amino]-5-oxopentanoic acid
CID 166769855
2-[bis(2-amino-2-oxoethyl)amino]pentanoic acid
CID 83041188

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[(1,1-dihydroxyethylamino)-propylamino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[(1,1-dihydroxyethylamino)-propylamino]-5-oxopentanoic acid (CID 88599002) is (2S)-5-amino-2-[(1,1-dihydroxyethylamino)-propylamino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[(1,1-dihydroxyethylamino)-propylamino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[(1,1-dihydroxyethylamino)-propylamino]-5-oxopentanoic acid is CCCN(NC(C)(O)O)[C@@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[(1,1-dihydroxyethylamino)-propylamino]-5-oxopentanoic acid?
The InChIKey is KSLITWOTMFGULM-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H21N3O5/c1-3-6-13(12-10(2,17)18)7(9(15)16)4-5-8(11)14/h7,12,17-18H,3-6H2,1-2H3,(H2,11,14)(H,15,16)/t7-/m0/s1.
What are the key properties of (2S)-5-amino-2-[(1,1-dihydroxyethylamino)-propylamino]-5-oxopentanoic acid?
(2S)-5-amino-2-[(1,1-dihydroxyethylamino)-propylamino]-5-oxopentanoic acid has a molecular weight of 263.29 g/mol, XLogP of -1.42, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[(1,1-dihydroxyethylamino)-propylamino]-5-oxopentanoic acid is sourced from PubChem (CID 88599002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).