(2S)-6-amino-2-(3-carboxypropylcarbamoylamino)hexanoic acid;carbon dioxide

C12H21N3O7 — CID 157420455

IUPAC(2S)-6-amino-2-(3-carboxypropylcarbamoylamino)hexanoic acid;carbon dioxide
SMILESNCCCC[C@H](NC(=O)NCCCC(=O)O)C(=O)O.O=C=O
InChIInChI=1S/C11H21N3O5.CO2/c12-6-2-1-4-8(10(17)18)14-11(19)13-7-3-5-9(15)16;2-1-3/h8H,1-7,12H2,(H,15,16)(H,17,18)(H2,13,14,19);/t8-;/m0./s1
InChIKeyBPINQDZYNNNRKA-QRPNPIFTSA-N
MW319.31 g/mol
LogP-0.85
Rot. Bonds10

About (2S)-6-amino-2-(3-carboxypropylcarbamoylamino)hexanoic acid;carbon dioxide

(2S)-6-amino-2-(3-carboxypropylcarbamoylamino)hexanoic acid;carbon dioxide (PubChem CID 157420455) has the molecular formula C12H21N3O7 and a molecular weight of 319.31 g/mol. Its IUPAC name is (2S)-6-amino-2-(3-carboxypropylcarbamoylamino)hexanoic acid;carbon dioxide.

Molecular Properties

Compound Name(2S)-6-amino-2-(3-carboxypropylcarbamoylamino)hexanoic acid;carbon dioxide
PubChem CID157420455
Molecular FormulaC12H21N3O7
Molecular Weight319.31 g/mol
Exact Mass319.14
IUPAC Name(2S)-6-amino-2-(3-carboxypropylcarbamoylamino)hexanoic acid;carbon dioxide
SMILESNCCCC[C@H](NC(=O)NCCCC(=O)O)C(=O)O.O=C=O
InChIInChI=1S/C11H21N3O5.CO2/c12-6-2-1-4-8(10(17)18)14-11(19)13-7-3-5-9(15)16;2-1-3/h8H,1-7,12H2,(H,15,16)(H,17,18)(H2,13,14,19);/t8-;/m0./s1
InChIKeyBPINQDZYNNNRKA-QRPNPIFTSA-N
XLogP-0.85
TPSA175.89 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 5-0.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tetrakis(carbon dioxide);bis((2S)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid);bis((2R)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid)
CID 158723521
bis(carbon dioxide);(2S)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid;(2R)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid;methane
CID 161121037
(2S)-5-amino-2-(3-aminopropylcarbamoylamino)-5-oxopentanoic acid
CID 62273655
(2R)-2-(pent-4-ynylcarbamoylamino)hexanedioic acid
CID 106222858
18-[[(1S)-5-amino-1-carboxypentyl]amino]-18-oxooctadecanoic acid
CID 177296826
(2S)-6-amino-2-(4-carboxybutylamino)hexanoic acid
CID 164521049
(2R)-2-(4-methylsulfanylbutylcarbamoylamino)hexanedioic acid
CID 107841137
(2S)-2-[[(1S)-5-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 171470743
2-(6-aminohexylamino)decanedioic acid
CID 140815288
(2R)-2-[3-(cyclopropylamino)propylcarbamoylamino]hexanedioic acid
CID 107838733
(2S)-2-[(4-amino-4-oxobutyl)carbamoylamino]pentanoic acid
CID 107566288
(2S)-6-amino-2-[[(2R)-2-amino-4-carboxybutanoyl]amino]hexanoic acid
CID 90943768

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-(3-carboxypropylcarbamoylamino)hexanoic acid;carbon dioxide?
The IUPAC name of (2S)-6-amino-2-(3-carboxypropylcarbamoylamino)hexanoic acid;carbon dioxide (CID 157420455) is (2S)-6-amino-2-(3-carboxypropylcarbamoylamino)hexanoic acid;carbon dioxide.
What is the SMILES notation for (2S)-6-amino-2-(3-carboxypropylcarbamoylamino)hexanoic acid;carbon dioxide?
The canonical SMILES for (2S)-6-amino-2-(3-carboxypropylcarbamoylamino)hexanoic acid;carbon dioxide is NCCCC[C@H](NC(=O)NCCCC(=O)O)C(=O)O.O=C=O.
What is the InChIKey of (2S)-6-amino-2-(3-carboxypropylcarbamoylamino)hexanoic acid;carbon dioxide?
The InChIKey is BPINQDZYNNNRKA-QRPNPIFTSA-N. The full InChI is InChI=1S/C11H21N3O5.CO2/c12-6-2-1-4-8(10(17)18)14-11(19)13-7-3-5-9(15)16;2-1-3/h8H,1-7,12H2,(H,15,16)(H,17,18)(H2,13,14,19);/t8-;/m0./s1.
What are the key properties of (2S)-6-amino-2-(3-carboxypropylcarbamoylamino)hexanoic acid;carbon dioxide?
(2S)-6-amino-2-(3-carboxypropylcarbamoylamino)hexanoic acid;carbon dioxide has a molecular weight of 319.31 g/mol, XLogP of -0.85, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-(3-carboxypropylcarbamoylamino)hexanoic acid;carbon dioxide is sourced from PubChem (CID 157420455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).