(2S)-5-(carbamoylamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid

C22H27N3O5 — CID 127035774

IUPAC(2S)-5-(carbamoylamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid
SMILESNC(=O)NCCC[C@H](NC(=O)COCC(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C22H27N3O5/c23-22(29)24-13-7-12-19(21(27)28)25-20(26)15-30-14-18(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,25,26)(H,27,28)(H3,23,24,29)/t19-/m0/s1
InChIKeyLPAZKPNBAOESOP-IBGZPJMESA-N
MW413.47 g/mol
LogP1.85
Rot. Bonds12

About (2S)-5-(carbamoylamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid

(2S)-5-(carbamoylamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid (PubChem CID 127035774) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is (2S)-5-(carbamoylamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(carbamoylamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid
PubChem CID127035774
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name(2S)-5-(carbamoylamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid
SMILESNC(=O)NCCC[C@H](NC(=O)COCC(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C22H27N3O5/c23-22(29)24-13-7-12-19(21(27)28)25-20(26)15-30-14-18(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,25,26)(H,27,28)(H3,23,24,29)/t19-/m0/s1
InChIKeyLPAZKPNBAOESOP-IBGZPJMESA-N
XLogP1.85
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-(carbamoylamino)-2-(propanoylamino)pentanoic acid
CID 87631633
(2S)-2-[(2-acetamidoacetyl)amino]-5-(carbamoylamino)pentanoic acid
CID 175894860
(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 2756127
5-(carbamoylamino)-2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]pentanoic acid
CID 3441402
(2R)-2,6-bis(carbamoylamino)hexanoic acid
CID 2512815
(2R)-5-(carbamoylamino)-2-[[2-[4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]pentanoic acid
CID 124931984
(2S)-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-5-(carbamoylamino)pentanoic acid
CID 67130724
(2S)-5-(carbamoylamino)-2-(tricosanoylamino)pentanoic acid
CID 171116714
(2S)-5-(carbamoylamino)-2-(octanoylamino)pentanoic acid
CID 22865601
(2S)-5-(carbamoylamino)-2-(ethylamino)pentanoic acid
CID 22864128
5-(carbamoylamino)-2-[[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanoic acid
CID 3412961
(2S)-2-[[(2S)-2-(N-[(2R)-2-aminopropanoyl]anilino)propanoyl]amino]-5-(carbamoylamino)pentanoic acid
CID 142697480

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(carbamoylamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-(carbamoylamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid (CID 127035774) is (2S)-5-(carbamoylamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(carbamoylamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-(carbamoylamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid is NC(=O)NCCC[C@H](NC(=O)COCC(c1ccccc1)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-5-(carbamoylamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid?
The InChIKey is LPAZKPNBAOESOP-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27N3O5/c23-22(29)24-13-7-12-19(21(27)28)25-20(26)15-30-14-18(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,25,26)(H,27,28)(H3,23,24,29)/t19-/m0/s1.
What are the key properties of (2S)-5-(carbamoylamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid?
(2S)-5-(carbamoylamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid has a molecular weight of 413.47 g/mol, XLogP of 1.85, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(carbamoylamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid is sourced from PubChem (CID 127035774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).